This award is made on a proposal submitted to the PetaApps Solicitation. The Office of Cyberinfrastructure, the Computer and Information Science and Engineering Directorate, and the Divisions of Materials Research, Physics, and Chemistry and the Office of Multidisciplinary Activities within the Mathematical and Physical Sciences Directorate contribute funds to this award.
This project performs research and education in high performance computing in the domain of nanotechnology. The five principle investigators at two universities, plus graduate student researchers and postdoctoral researchers will be engaged in atomistic simulations of entire nanoscale device elements and structures. The project will produce modeling tools that will be shared freely as a set of open source quantum simulation tools for petascale supercomputers in the broad area of nanoscience and nanotechnology.
The proposed work consists of interdependent parts that together to produce robust, high performance petascale tools for quantum simulations at nanoscale. The development of such tools requires interdisciplinary, synergistic research in (i) methodology and implementation of quantum methods, (ii) profiling, performance modeling and automatic optimization of kernels, and (iii) algorithm development and tuning. The tools will be based on existing real-space multi-grid (RMG) method, which are now well-established and successfully applied to a large number of systems. Profiling and performance modeling are required to ensure effective utilization of the petascale hardware and will be accomplished by using tools and improving tools from three projects: PAPI, KOJAK and TAU. The remaining activity, algorithm development, focuses on implicit iterative methods and preconditioners that would improve convergence while preserving linear or nearly linear scaling, on variable step size implicit methods for quantum molecular dynamics, and on sparse eigensolvers with reduced scaling.
Development of true petascale simulation tools at the quantum level is a substantial achievement with lasting intellectual impact. New research avenues will likely emerge, as results of such simulations are analyzed and new generally applicable concepts are created.
Access to the open-source quantum simulation tools for petascale computers will have a broad impact. Advances in this field are relevant to virtually every area of scientific endeavor including chemistry, biochemistry and molecular biosciences, computer science and engineering, earth sciences, engineering, environmental sciences and materials science. Students and post doctoral researchers trained in this area will have significant opportunities for advancement and contributing impact on their own.
NON-TECHNICAL SUMMARY:
This award is made on a proposal submitted to the PetaApps Solicitation. The Office of Cyberinfrastructure, the Computer and Information Science and Engineering Directorate, and the Divisions of Materials Research, Physics, and Chemistry and the Office of Multidisciplinary Activities within the Mathematical and Physical Sciences Directorate contribute funds to this award.
This project carries out research and education in high performance computing in the domain of nanotechnology. The work produces simulations of ultra-miniaturized electronic and structural elements, nearly the size of a millionth of an inch, which are nano-sized components of nano-devices. Computer software is being developed that can build, in a virtual sense, such device on an atom by atom basis and simulate operation and predict characteristics of such nano-device components. Such basic modeling gives highly reliable design characteristics of Nano Materials and the Devices and Processes involved in making the devices.
The major work of the project is carried out by an interdisciplinary team of theoretical physicists, computer scientists and device modeling specialists. The five principle investigators at two universities, plus graduate student research and postdoctoral researchers will be engaged in atomistic simulations of entire nanoscale device elements and structures. The project will produce modeling tools that will be shared freely as a set of open source petascale quantum simulation tools in the broad area of nanoscience and nanotechnology.
